N-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoyl]glycine | C22H35NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)I5EI
FormulaC22H35NO3
IUPAC InChI Key
YLEARPUNMCCKMP-DOFZRALJSA-N
IUPAC InChI
InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-
IUPAC Name
2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]acetic acid
Common NameN-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoyl]glycine
Canonical SMILES (Daylight)
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID250689
ChemSpider ID4446510
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:09 (hh:mm:ss)

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